sc_UKS - Man Page

This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems.

Synopsis

#include <uks.h>

Inherits sc::UnrestrictedSCF.

Public Member Functions

UKS (StateIn &)
UKS (const Ref< KeyVal > &)
This KeyVal constructor reads the following keywords:
void save_data_state (StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
void print (std::ostream &o=ExEnv::out0()) const
Print information about the object.
void two_body_energy (double &ec, double &ex)
int value_implemented () const
Information about the availability of values, gradients, and hessians.
int gradient_implemented () const

Protected Member Functions

void ao_fock (double accuracy)
double scf_energy ()
Ref< SCExtrapData > extrap_data ()
void two_body_deriv (double *)
void init_vector ()
void done_vector ()

Protected Attributes

Ref< DenIntegrator > integrator_
Ref< DenFunctional > functional_
RefSymmSCMatrix vaxc_
RefSymmSCMatrix vbxc_
double exc_

Additional Inherited Members

Detailed Description

This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems.

Constructor & Destructor Documentation

sc::UKS::UKS (const Ref< KeyVal > &)

This KeyVal constructor reads the following keywords:

integrator

Specifies the DenIntegrator that will be used to integrate the density functional. The default is RadialAngularIntegrator.

functional

Specifies the DenFunctional that will be used to compute the exchange/correlation contribution. This is no default.

Member Function Documentation

void sc::UKS::ao_fock (double accuracy) [protected], [virtual]

Implements sc::SCF.

void sc::UKS::done_vector () [protected], [virtual]

Implements sc::SCF.

Ref< SCExtrapData > sc::UKS::extrap_data () [protected], [virtual]

Implements sc::SCF.

int sc::UKS::gradient_implemented () const [virtual]

Reimplemented from sc::Function.

void sc::UKS::init_vector () [protected], [virtual]

Implements sc::SCF.

void sc::UKS::print (std::ostream & = ExEnv::out0()) const [virtual]

Print information about the object.

Reimplemented from sc::MolecularEnergy.

void sc::UKS::save_data_state (StateOut &) [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.

Reimplemented from sc::MolecularEnergy.

double sc::UKS::scf_energy () [protected], [virtual]

Implements sc::SCF.

void sc::UKS::two_body_deriv (double *) [protected], [virtual]

Implements sc::SCF.

void sc::UKS::two_body_energy (double & ec, double & ex) [virtual]

Reimplemented from sc::SCF.

int sc::UKS::value_implemented () const [virtual]

Information about the availability of values, gradients, and hessians.

Reimplemented from sc::Function.

Author

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Info

Thu Jul 21 2022 Version 2.3.1 MPQC